Version2.4 2021-04-30T02:57:33Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 30-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1c2c(cc(c1NCCCC(=O)N)N)NC(=O)CC2 C37658450 RHF 6-31G(d) (6D,7F) c1c2c(cc(c1NCCCC(=O)N)N)NC(=O)CC2 C01[X(C13H18N4O2)] 105 C1 321 NC(=O)CCCNc1cc2CCC(=O)Nc2cc1N NC(=O)CCCNc1cc2CCC(=O)Nc2cc1N NC(=O)CCCNc1cc2CCC(=O)Nc2cc1N InChIKey=MYUMSZVHBQECRP-UHFFFAOYSA-N InChI=1S/C13H18N4O2/c14-9-7-10-8(3-4-13(19)17-10)6-11(9)16-5-1-2-12(15)18/h6-7,16H,1-5,14H2,(H2,15,18)(H,17,19) InChI=1/C13H18N4O2/c14-9-7-10-8(3-4-13(19)17-10)6-11(9)16-5-1-2-12(15)18/h6-7,16H,1-5,14H2,(H2,15,18)(H,17,19)/f/h17H,15H2 c1c2c(cc(c1NCCCC(=O)N)N)NC(=O)CC2 C01[X(C13H18N4O2)] 105 C01 321 NC(=O)CCCNc1cc2CCC(=O)Nc2cc1N NC(=O)CCCN[C]1[CH][C]2[C]([CH][C]1N)NC(=O)CC2 N[C]1[CH][C]2NC(=O)CC[C]2[CH][C]1NCCCC(N)=O InChIKey=MYUMSZVHBQECRP-UHFFFAOYSA-N InChI=1S/C13H18N4O2/c14-9-7-10-8(3-4-13(19)17-10)6-11(9)16-5-1-2-12(15)18/h6-7,16H,1-5,14H2,(H2,15,18)(H,17,19) InChI=1/C13H18N4O2/c14-9-7-10-8(3-4-13(19)17-10)6-11(9)16-5-1-2-12(15)18/h6-7,16H,1-5,14H2,(H2,15,18)(H,17,19)/f/h17H,15H2 1353.1337720537 -870.3379327 1-A 9358.1033 70 251 321 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.52752 -20.52093 -15.59155 -15.58646 -15.56478 -15.56325 -11.35338 -11.34541 -11.27735 -11.27453 -11.26118 -11.26017 -11.24542 -11.23749 -11.23361 -11.23219 -11.22894 -11.22876 -11.22794 -1.39531 -1.39045 -1.26289 -1.25008 -1.21740 -1.20580 -1.12716 -1.07942 -1.07156 -1.00466 -0.99182 -0.94562 -0.88883 -0.86210 -0.83783 -0.82060 -0.78912 -0.75551 -0.72946 -0.72762 -0.70161 -0.68676 -0.67463 -0.66487 -0.66168 -0.63634 -0.63371 -0.63001 -0.61274 -0.60328 -0.59725 -0.58713 -0.58064 -0.56899 -0.55466 -0.54388 -0.54130 -0.52183 -0.51789 -0.50564 -0.49768 -0.49322 -0.48380 -0.46054 -0.43855 -0.42253 -0.41468 -0.41108 -0.38887 -0.31706 -0.26742 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.14671 0.15526 0.20092 0.21222 0.21231 0.22703 0.22978 0.24024 0.25814 0.26136 0.26689 0.27684 0.28406 0.29414 0.29791 0.30352 0.32188 0.33484 0.33974 0.34600 0.35624 0.36245 0.36842 0.38484 0.39456 0.40112 0.40943 0.42991 0.43675 0.46707 0.47850 0.48059 0.48805 0.51648 0.54052 0.55654 0.56818 0.58003 0.59258 0.62693 0.64604 0.70293 0.70924 0.72058 0.73346 0.74004 0.74456 0.74567 0.76341 0.78017 0.78377 0.78484 0.80921 0.81809 0.82158 0.83054 0.83565 0.84695 0.86828 0.88507 0.88909 0.89498 0.90080 0.90944 0.93038 0.93813 0.94730 0.95132 0.96901 0.97481 0.97767 0.98151 0.99980 1.00930 1.01808 1.02553 1.03165 1.03851 1.06775 1.07626 1.09138 1.09551 1.10549 1.10839 1.11057 1.11739 1.12792 1.14050 1.14646 1.15951 1.16390 1.17052 1.18014 1.18224 1.19104 1.19379 1.19497 1.20634 1.21087 1.21435 1.21894 1.23027 1.23276 1.23874 1.25584 1.27969 1.29440 1.30274 1.31376 1.32512 1.34543 1.36274 1.36676 1.39140 1.40437 1.42558 1.43659 1.45408 1.48597 1.49630 1.50374 1.52173 1.53286 1.54853 1.58020 1.58907 1.60586 1.63626 1.64825 1.65955 1.67409 1.67628 1.70098 1.71985 1.73383 1.75466 1.79460 1.80965 1.84444 1.87165 1.90033 1.92155 1.93494 1.94558 1.98089 2.00308 2.01988 2.03965 2.05740 2.06135 2.07486 2.08813 2.09961 2.11380 2.12594 2.13396 2.14018 2.15072 2.16432 2.17602 2.18423 2.18942 2.19792 2.20485 2.21344 2.24450 2.26197 2.26680 2.27511 2.28129 2.30050 2.32058 2.33084 2.34321 2.36810 2.38038 2.39831 2.41061 2.41666 2.44304 2.46711 2.48553 2.50119 2.52771 2.53481 2.54951 2.57167 2.59788 2.61163 2.62211 2.63425 2.64443 2.65602 2.67057 2.68500 2.70945 2.75210 2.75878 2.77361 2.78930 2.80929 2.81181 2.85017 2.86173 2.87789 2.88944 2.92561 2.94473 2.94960 2.98215 2.99377 3.01395 3.02442 3.04211 3.07009 3.07266 3.09924 3.10746 3.13652 3.18060 3.23889 3.26329 3.30342 3.32920 3.37578 3.38862 3.40033 3.48455 3.50475 3.54597 3.69406 3.88397 4.23809 4.30944 4.46651 4.46898 4.52910 4.53933 4.55020 4.56891 4.61356 4.66317 4.71214 4.77197 4.77700 4.84080 4.88099 4.93788 4.99693 5.06496 5.25059 11.26896 4.3248 -2.5710 -1.1424 5.1594 |XX|YY|ZZ|XY|XZ|YZ| -146.3020 -95.3142 -114.8078 -31.8917 -4.1096 -3.7100 |XX|YY|ZZ|XY|XZ|YZ| -27.4940 23.4938 4.0002 -31.8917 -4.1096 -3.7100 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 368.0767 17.6389 3.5084 3.1632 -105.5297 -37.7206 3.6616 -3.7070 -17.2045 5.3390 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -12091.9195 -1190.4130 -175.0715 -1463.3323 -193.3264 -130.2127 -47.8403 5.9719 -1.6965 -1693.9162 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0.2845 0.5688 0.8144 0.5758 0.4581 0.4091 0.5010 0.1858 0.2685 0.3270 0.8173 0.8387 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 6 6 6 6 6 6 7 6 6 6 6 8 7 7 7 6 8 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 14.00307 14.00307 12.00000 15.99491 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1788.1760 15205.3693 16853.0383 0.99999 -0.00403 -0.00147 0.00402 0.99999 -0.00309 0.00149 0.00309 0.99999 1 0.04844 0.00570 0.00514 1.00926 0.11869 0.10709 25.50 33.83 64.65 85.70 106.00 162.67 175.29 196.69 222.26 252.75 298.91 304.22 343.49 388.69 449.22 467.36 530.19 581.87 596.92 642.91 674.31 711.53 734.42 769.15 779.13 790.24 847.24 922.51 960.25 966.18 1005.66 1024.90 1040.50 1089.97 1148.89 1171.26 1192.14 1230.13 1233.67 1296.46 1348.83 1375.39 1391.36 1418.75 1448.12 1456.73 1535.49 1632.94 1644.59 1653.81 1702.37 1723.36 1740.38 1765.52 1803.67 1830.94 1864.02 1889.07 1911.54 1927.31 1972.96 1991.04 2036.88 2055.66 2086.28 2088.62 2094.26 2121.83 2139.46 2184.70 2224.68 2241.59 2286.51 2320.21 2329.79 2354.64 2361.69 2370.12 2392.25 2410.17 2450.74 2585.89 2593.13 2612.33 2655.84 2845.71 2851.49 4508.44 4582.15 4594.95 4619.96 4644.54 4648.03 4657.01 4677.38 4721.82 4746.14 4812.07 4865.79 5405.66 5417.06 5520.91 5553.73 5565.93 5706.85 0.333289 0.350951 0.351895 0.285044 -870.004644 -869.986982 -869.986038 -870.052889 2.242194D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1c2c(cc(c1NCCCC(=O)N)N)NC(=O)CC2 C37658450 RHF 6-31G(d) (6D,10F) C1 262.142976 |X|Y|Z| 32.655316 11.767212 90.295305 32.616013 10 6 7 9 1 |36.858105| |13.679117|36.858105| |7.991849|13.793073|36.858105| |6.926386|7.918635|13.699241|36.858105| |7.952909|6.818862|7.912823|13.798124|36.858105| |13.795297|7.847415|6.835782|7.903961|13.548031|36.858105| |7.704031|5.086391|4.539486|5.187674|7.936898|13.497422|53.358707| |6.537167|4.423701|3.727753|3.904516|5.103841|7.711040|17.925137|36.858105| |4.312978|3.281102|2.923407|3.121420|3.949517|5.059451|10.653099|12.490153|36.858105| |3.563483|2.834596|2.499014|2.576566|3.078719|3.815197|6.829824|7.527301|12.485739|36.858105| |2.809194|2.332188|2.118053|2.205709|2.589740|3.033226|5.218365|4.896921|7.514393|12.535918|36.858105| |2.641478|2.214521|2.052005|2.174785|2.567569|2.927567|5.064975|4.419321|6.777701|7.960274|15.901417|73.516695| |2.459723|2.092006|1.898951|1.948058|2.230968|2.576657|4.218595|3.851719|5.091275|7.852970|14.043376|15.140554|53.358707| |5.198336|4.543641|5.150098|7.841250|13.613058|7.906802|9.572466|4.585583|3.920905|2.999707|2.611504|4.743879|3.029272|53.358707| |5.190551|7.920761|13.564205|7.864202|5.164235|4.545199|4.629609|2.936484|2.407670|2.120408|1.835919|3.169580|2.276860|5.344213|53.358707| |4.456148|6.586152|7.754208|5.168140|3.927003|3.735502|3.991139|2.651658|2.196305|1.984811|1.724124|2.955712|2.164514|4.255182|19.019747|36.858105| |3.482662|4.663445|5.379089|4.101762|3.228649|3.043632|3.383477|2.273450|1.930981|1.764848|1.555578|2.677205|1.968503|3.668360|11.586067|15.903914|73.516695| |5.075567|7.626906|6.760147|4.559164|3.782741|3.913104|4.206916|2.898691|2.354282|2.157541|1.846111|3.125081|2.324344|4.057448|10.685037|12.579768|14.152686|36.858105| |7.456094|12.610644|7.672107|5.048134|4.427234|4.977074|5.157908|3.602414|2.796542|2.543625|2.118295|3.538588|2.649594|4.547196|9.299888|7.523925|9.390314|12.449043|36.858105| |17.733498|8.975149|5.688685|4.981088|5.646620|8.949738|9.515421|7.356917|4.644435|4.003742|3.046167|4.957094|3.653437|5.718904|5.731380|3.881397|5.557841|4.655261|6.936892|0.500000| |4.977272|5.639453|8.899356|17.686980|8.946288|5.626014|5.725979|3.270110|2.740049|2.292926|2.008640|3.558802|2.431195|9.738644|9.799515|4.784910|7.156535|3.983120|4.120770|0.107961|0.500000| |6.018261|4.385507|4.120557|4.866861|7.343218|9.548246|25.888933|9.349804|7.368038|4.724882|3.798399|6.830489|4.122951|10.308327|4.319697|2.743850|4.188761|2.855610|3.352865|0.151855|0.114056|0.500000| |6.577007|4.503372|3.683860|3.716095|4.621064|6.811604|12.236667|17.433067|8.841271|6.929446|4.585760|7.275303|5.058883|5.513043|3.993044|2.709631|4.117728|3.050057|3.778105|0.224372|0.086520|0.211684|0.500000| |6.701316|4.579274|3.745934|3.789752|4.741229|7.002193|12.578907|17.551139|8.860952|6.872634|4.535986|7.043159|5.126357|5.624974|4.047247|2.706286|4.119214|2.981034|3.827964|0.224353|0.088019|0.181989|0.302462|0.500000| |3.970329|3.100627|2.831497|3.079851|3.912241|4.773228|9.785984|8.894056|17.573248|8.855534|6.824436|11.716385|6.555269|5.489266|3.193392|2.119653|3.333157|2.230028|2.635023|0.114534|0.076075|0.185702|0.173776|0.213259|0.500000| |3.936542|3.072221|2.803756|3.043547|3.853131|4.715049|9.658869|8.844776|17.567316|8.907805|6.988418|12.957651|6.399314|5.412170|3.165519|2.119226|3.329666|2.254409|2.612807|0.114107|0.075226|0.219440|0.210442|0.173633|0.304408|0.500000| |3.569594|2.855317|2.485834|2.520285|2.962469|3.689691|6.321401|6.901606|8.814343|17.495010|9.007145|11.378147|9.322319|3.856924|2.884947|2.008943|3.172981|2.217901|2.603396|0.114109|0.062154|0.123445|0.209303|0.170998|0.173233|0.210933|0.500000| |3.557595|2.853193|2.487634|2.525397|2.970479|3.685259|6.304363|6.828440|8.801706|17.523987|8.904607|10.688203|10.068957|3.868120|2.888019|1.996766|3.158238|2.179097|2.602939|0.113079|0.062314|0.115738|0.170677|0.204359|0.211335|0.173665|0.303755|0.500000| |2.484727|2.120328|1.903255|1.925774|2.183763|2.543079|4.082173|3.784895|4.689185|7.369470|9.231485|10.827539|26.110147|2.914513|2.289409|1.611674|2.604775|1.746280|2.000742|0.076531|0.048856|0.080033|0.103569|0.105956|0.120950|0.116958|0.193287|0.217765|0.500000| |2.194523|1.895194|1.740534|1.791136|2.034296|2.304395|3.716621|3.261750|4.191064|5.707926|9.413523|13.731269|26.052445|2.790845|2.105894|1.473498|2.397914|1.572145|1.770341|0.065663|0.046046|0.075200|0.087852|0.088068|0.112908|0.112300|0.144783|0.148730|0.310292|0.500000| |4.324117|4.056122|4.841450|7.456775|9.440889|5.833334|7.029823|3.712473|3.280199|2.606941|2.320548|4.231840|2.736210|25.982872|5.315255|3.074947|4.800311|2.836560|3.084429|0.098899|0.223240|0.151212|0.092985|0.095754|0.094640|0.092376|0.068630|0.069292|0.053808|0.051944|0.500000| |4.858604|4.083914|4.363206|5.956524|9.493658|7.377040|10.664994|5.015769|4.449644|3.293034|2.872257|5.255594|3.288003|25.928863|4.642626|2.797381|4.330460|2.715333|3.096222|0.113847|0.150521|0.230508|0.116703|0.125470|0.133267|0.123745|0.084088|0.086583|0.064000|0.061605|0.322238|0.500000| |4.274381|5.783180|9.147689|7.269507|4.773339|4.002705|4.224015|2.661925|2.236163|1.968668|1.728317|3.008437|2.146797|5.233285|26.020572|9.510748|13.985675|5.730490|5.054926|0.098314|0.218027|0.081788|0.073018|0.074444|0.061225|0.060434|0.054314|0.054586|0.043851|0.040756|0.110765|0.092339|0.500000| |4.900407|6.778388|6.124221|4.402937|3.731199|3.869400|4.210061|2.902910|2.367051|2.167931|1.859052|3.159695|2.332045|4.049726|9.036310|9.055691|11.731237|17.512285|8.830281|0.125905|0.107537|0.080996|0.086703|0.080877|0.061546|0.063875|0.062622|0.060009|0.048542|0.043893|0.078178|0.074628|0.142153|0.500000| |4.093857|5.522297|4.965978|3.653836|3.134038|3.257309|3.648214|2.575076|2.135678|1.995711|1.723463|2.908424|2.195962|3.483372|7.896351|9.032532|13.366872|17.613469|8.722863|0.109299|0.091509|0.069071|0.075264|0.074227|0.056367|0.056706|0.057124|0.056391|0.046069|0.041403|0.068183|0.065811|0.129618|0.302216|0.500000| |6.175744|8.897454|6.426751|4.518652|4.002607|4.422477|4.746262|3.356369|2.657090|2.444523|2.049387|3.411129|2.588518|4.226532|8.308078|6.661262|8.959285|8.857305|17.494315|0.164674|0.105558|0.084951|0.094998|0.102276|0.070786|0.068098|0.068586|0.070734|0.054503|0.048087|0.080713|0.081534|0.132303|0.173741|0.215348|0.500000| |7.049274|8.864634|5.676629|4.202794|3.948029|4.679368|5.110901|3.768765|2.907940|2.705292|2.226472|3.674817|2.799006|4.183231|6.816099|5.506876|7.563814|8.840845|17.565994|0.213349|0.096876|0.092344|0.114221|0.111659|0.074608|0.075127|0.078447|0.077135|0.059270|0.051681|0.077866|0.080465|0.110308|0.216305|0.206743|0.303515|0.500000| 869.203058 -4742.678116 1767.192525 -117.189286 -2223.471819 1353.133869 -870.337950 2.001306 3C19D35018000009 42BC586D4D3536FC 4249EA728FBB9FFC 40D8634000000000 3FF0000000000000 418897C1E7FFFFFC